Compound Detail
CHEMBL186009
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COC(=O)NCCCOc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc3c(c2)OCO3)cc1
Basic Information
| ChEMBL ID | CHEMBL186009 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJXSVGWSFSBANZ-JIPUOCAHSA-N |
1
Targets
3
Activities
1
Assay Types
6
PK Parameters
2
Publications
0
Known Names
Molecular Properties
707.8
MW (Da)
2.65
ALogP
12
HBA
3
HBD
180.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus CHEMBL613758 | IC50 | 8.59 | 8.43 | 2.6 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.7167 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 3.0 | % | Rattus norvegicus |
| F | 1.0 | % | Canis lupus familiaris |
| T1/2 | 0.2 | hr | Rattus norvegicus |
| T1/2 | 1.1 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus | IC50 | = | 2.6 | nM | 8.59 | Inhibitory concentration against wild type Human immuno deficiency virus (EP13) ... | 15990305 |
| Human immunodeficiency virus | IC50 | = | 2.8 | nM | 8.55 | Inhibitory concentration against wild type Human immuno deficiency virus (HXB2) ... | 15990305 |
| Human immunodeficiency virus | IC50 | = | 7.1 | nM | 8.15 | Inhibitory concentration against wild type Human immuno deficiency virus (D54570... | 15990305 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15990305 | 10.1016/j.bmcl.2005.05.129 | ADMET | 6 |
| 15990305 | 10.1016/j.bmcl.2005.05.129 | Human immunodeficiency virus | 3 |
Data from ChEMBL 36 via Core Engine